CAS 1306763-30-3 (R)-tert-Butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate (HCID 52938554)

Substructure search Find similar structures

Basic information

CAS: 1306763-30-3
Standard SMILES: CC(C)(C)OC(=O)N[C@@H]1CCc2c(C#N)cccc21
InChIKey: LBHMMDUJKBJVQI-CYBMUJFWSA-N
Molecular formula: C15H18N2O2
Average molar mass: 258.32 g/mol
Monoisotopic mass: 258.13682782

Names & identifiers

Preferred name: (R)-tert-Butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
IUPAC: tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
English name: (R)-tert-butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
Molecular formula: C15H18N2O2
Molecular weight: 258.32

Names & synonyms

1306763-30-3(R)-tert-Butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamatetert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamateMFCD28502614(S)-tert-butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamateTERT-BUTYL (R)-(4-CYANO-2,3-DIHYDRO-1H-INDEN-1-YL)CARBAMATECarbamic acid, N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl esterDiethyl (?-hydroxyethyl)phosphonate; (2-Hydroxyethyl)phosphonic Acid Diethyl EsterOzanimod intermediate 1SCHEMBL1876704SCHEMBL29530612LBHMMDUJKBJVQI-CYBMUJFWSA-N

Show more names

Ozanimod intermediate 1( S )- tert - butyl (4- cyano -2,3- dihydro -1H- inden -1-y1) carbamate

DTXSID901129602AKOS030632995DS-19867CS-0186141Y11160EN300-7381554F517564tert-butyl N-[(1R)-4-cyanoindan-1-yl]carbamate

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 62.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 391

Physicochemical properties

Boiling point: 411.9 · 411.9±44.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 11.86 · 11.86±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses(R)-tert-Butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate is a useful reagent in the preparation of oxadiazoles as sphingosine 1 phosphate receptor modulators useful in the treatment of S1P1-associated diseases.